REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dxb_1_H DATA FIRST_RESID 2 DATA SEQUENCE SSSIREEVHR HLGTVALMQP ALHQQTHAPA PTEITHTLFR AYTRVPHDVG DATA SEQUENCE GEADVPIEYH EKEEEIWELN TFATCECLAW RGVWTAEERR RKQNCDVGQT DATA SEQUENCE VYLGMPYYGR WLLTAARILV DKQFVTLTEL HNKIVEMRER VASGQGLGEY DATA SEQUENCE LPPKAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 S N 0.588 116.297 115.700 0.015 0.000 2.374 3 S HA -0.141 4.329 4.470 0.000 0.000 0.227 3 S C 1.949 176.564 174.600 0.025 0.000 1.037 3 S CA 2.522 60.737 58.200 0.024 0.000 1.024 3 S CB -0.837 62.374 63.200 0.019 0.000 0.861 3 S HN 0.924 nan 8.310 nan 0.000 0.456 4 S N 0.215 115.924 115.700 0.015 0.000 2.387 4 S HA 0.007 4.477 4.470 0.000 0.000 0.226 4 S C 1.827 176.431 174.600 0.007 0.000 1.026 4 S CA 1.003 59.210 58.200 0.012 0.000 0.972 4 S CB -0.398 62.806 63.200 0.006 0.000 0.814 4 S HN 0.513 nan 8.310 nan 0.000 0.477 5 I N 1.982 122.550 120.570 -0.002 0.000 2.163 5 I HA -0.044 4.126 4.170 0.000 0.000 0.240 5 I C 2.592 178.693 176.117 -0.026 0.000 1.081 5 I CA 1.145 62.434 61.300 -0.019 0.000 1.353 5 I CB -1.377 36.607 38.000 -0.026 0.000 1.054 5 I HN 0.290 nan 8.210 nan 0.000 0.407 6 R N 1.090 121.584 120.500 -0.010 0.000 2.105 6 R HA -0.175 4.165 4.340 0.000 0.000 0.239 6 R C 2.057 178.386 176.300 0.049 0.000 1.135 6 R CA 1.125 57.219 56.100 -0.011 0.000 0.967 6 R CB -0.732 29.610 30.300 0.069 0.000 0.861 6 R HN 0.536 nan 8.270 nan 0.000 0.442 7 E N 0.320 120.567 120.200 0.078 0.000 2.077 7 E HA -0.199 4.151 4.350 0.000 0.000 0.193 7 E C 1.934 178.577 176.600 0.072 0.000 0.989 7 E CA 1.104 57.563 56.400 0.100 0.000 0.800 7 E CB -0.038 29.699 29.700 0.062 0.000 0.746 7 E HN 0.444 nan 8.360 nan 0.000 0.452 8 E N 0.437 120.654 120.200 0.028 0.000 2.106 8 E HA -0.156 4.194 4.350 0.000 0.000 0.192 8 E C 2.045 178.656 176.600 0.019 0.000 0.984 8 E CA 0.814 57.227 56.400 0.022 0.000 0.806 8 E CB 0.205 29.903 29.700 -0.004 0.000 0.750 8 E HN 0.017 nan 8.360 nan 0.000 0.458 9 V N 1.188 121.071 119.914 -0.051 0.000 2.255 9 V HA -0.270 3.850 4.120 0.000 0.000 0.247 9 V C 2.262 178.306 176.094 -0.083 0.000 1.051 9 V CA 2.115 64.345 62.300 -0.116 0.000 1.018 9 V CB -0.663 30.998 31.823 -0.271 0.000 0.641 9 V HN 0.459 nan 8.190 nan 0.000 0.445 10 H N -0.398 118.702 119.070 0.050 0.000 2.423 10 H HA -0.079 4.477 4.556 -0.000 0.000 0.297 10 H C 2.451 177.804 175.328 0.041 0.000 1.075 10 H CA 1.693 57.765 56.048 0.039 0.000 1.342 10 H CB -0.111 29.663 29.762 0.020 0.000 1.395 10 H HN 0.336 nan 8.280 nan 0.000 0.530 11 R N -0.010 120.578 120.500 0.147 0.000 2.075 11 R HA -0.150 4.191 4.340 0.000 0.000 0.232 11 R C 2.244 178.599 176.300 0.092 0.000 1.126 11 R CA 1.361 57.521 56.100 0.099 0.000 0.963 11 R CB -0.129 30.219 30.300 0.080 0.000 0.858 11 R HN 0.324 nan 8.270 nan 0.000 0.435 12 H N 0.508 119.584 119.070 0.009 0.000 2.293 12 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 12 H C 1.943 177.273 175.328 0.004 0.000 1.082 12 H CA 2.182 58.229 56.048 -0.003 0.000 1.308 12 H CB -0.316 29.433 29.762 -0.021 0.000 1.375 12 H HN 0.140 nan 8.280 nan 0.000 0.495 13 L N -0.539 120.698 121.223 0.023 0.000 2.129 13 L HA -0.151 4.189 4.340 0.000 0.000 0.212 13 L C 2.726 179.564 176.870 -0.053 0.000 1.087 13 L CA 1.253 56.077 54.840 -0.027 0.000 0.757 13 L CB -0.670 41.429 42.059 0.065 0.000 0.896 13 L HN 0.533 nan 8.230 nan 0.000 0.434 14 G N -1.390 107.400 108.800 -0.016 0.000 2.408 14 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 14 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 14 G C 1.572 176.442 174.900 -0.049 0.000 1.156 14 G CA 0.885 45.974 45.100 -0.018 0.000 0.793 14 G HN 0.246 nan 8.290 nan 0.000 0.535 15 T N 1.340 115.851 114.554 -0.073 0.000 2.867 15 T HA -0.116 4.234 4.350 0.000 0.000 0.268 15 T C 2.671 177.302 174.700 -0.116 0.000 1.057 15 T CA 1.519 63.572 62.100 -0.079 0.000 1.136 15 T CB -0.275 68.555 68.868 -0.063 0.000 0.874 15 T HN 0.293 nan 8.240 nan 0.000 0.466 16 V N 0.600 120.393 119.914 -0.200 0.000 2.759 16 V HA 0.061 4.181 4.120 0.000 0.000 0.256 16 V C 2.597 178.634 176.094 -0.096 0.000 1.080 16 V CA 1.199 63.392 62.300 -0.179 0.000 1.101 16 V CB -1.518 30.149 31.823 -0.260 0.000 0.698 16 V HN 0.405 nan 8.190 nan 0.000 0.477 17 A N 0.893 123.668 122.820 -0.076 0.000 1.972 17 A HA -0.007 4.313 4.320 0.000 0.000 0.219 17 A C 2.192 179.755 177.584 -0.035 0.000 1.169 17 A CA 1.951 53.962 52.037 -0.045 0.000 0.635 17 A CB -0.629 18.352 19.000 -0.033 0.000 0.810 17 A HN 0.591 nan 8.150 nan 0.000 0.446 18 L N -1.258 119.942 121.223 -0.039 0.000 2.191 18 L HA -0.130 4.211 4.340 0.000 0.000 0.212 18 L C 2.164 179.014 176.870 -0.033 0.000 1.103 18 L CA 1.133 55.954 54.840 -0.031 0.000 0.769 18 L CB -0.404 41.637 42.059 -0.030 0.000 0.908 18 L HN 0.438 nan 8.230 nan 0.000 0.438 19 M N -0.937 118.640 119.600 -0.038 0.000 2.431 19 M HA 0.061 4.541 4.480 0.000 0.000 0.237 19 M C 0.457 176.742 176.300 -0.025 0.000 1.130 19 M CA -0.208 55.072 55.300 -0.032 0.000 1.002 19 M CB 0.046 32.626 32.600 -0.033 0.000 1.524 19 M HN 0.011 nan 8.290 nan 0.000 0.482 20 Q N 3.235 123.022 119.800 -0.022 0.000 2.239 20 Q HA 0.107 4.447 4.340 0.000 0.000 0.286 20 Q C -2.261 173.736 176.000 -0.005 0.000 1.102 20 Q CA -0.715 55.080 55.803 -0.013 0.000 0.936 20 Q CB 0.130 28.863 28.738 -0.009 0.000 1.127 20 Q HN 0.080 nan 8.270 nan 0.000 0.380 21 P HA 0.354 nan 4.420 nan 0.000 0.268 21 P C -1.482 175.828 177.300 0.017 0.000 1.208 21 P CA -0.006 63.098 63.100 0.006 0.000 0.777 21 P CB 1.092 32.796 31.700 0.007 0.000 0.875 22 A N 1.581 124.418 122.820 0.028 0.000 2.586 22 A HA 0.583 4.903 4.320 0.000 0.000 0.290 22 A C -1.712 175.910 177.584 0.063 0.000 1.086 22 A CA -0.684 51.381 52.037 0.047 0.000 0.665 22 A CB 0.750 19.791 19.000 0.067 0.000 1.279 22 A HN 0.405 nan 8.150 nan 0.000 0.423 23 L N 2.006 123.268 121.223 0.065 0.000 2.297 23 L HA 0.337 4.677 4.340 0.000 0.000 0.277 23 L C -0.395 176.530 176.870 0.092 0.000 1.040 23 L CA -0.396 54.483 54.840 0.066 0.000 0.867 23 L CB 0.640 42.721 42.059 0.037 0.000 1.244 23 L HN 0.824 nan 8.230 nan 0.000 0.433 24 H N 3.711 122.788 119.070 0.012 0.000 2.761 24 H HA 0.152 4.708 4.556 0.000 0.000 0.284 24 H C -0.303 175.035 175.328 0.016 0.000 1.105 24 H CA 0.033 56.088 56.048 0.012 0.000 1.352 24 H CB 0.744 30.514 29.762 0.013 0.000 1.423 24 H HN 0.492 nan 8.280 nan 0.000 0.464 25 Q N 5.308 124.988 119.800 -0.200 0.000 2.431 25 Q HA 0.186 4.526 4.340 0.000 0.000 0.249 25 Q C -0.689 175.178 176.000 -0.222 0.000 1.025 25 Q CA -0.842 54.882 55.803 -0.130 0.000 0.835 25 Q CB 0.606 29.303 28.738 -0.068 0.000 1.207 25 Q HN 0.742 nan 8.270 nan 0.000 0.490 26 Q N 1.656 121.360 119.800 -0.159 0.000 2.392 26 Q HA 0.134 4.474 4.340 0.000 0.000 0.262 26 Q C -0.210 175.624 176.000 -0.277 0.000 1.003 26 Q CA 0.341 56.010 55.803 -0.224 0.000 0.888 26 Q CB 0.807 29.484 28.738 -0.102 0.000 1.260 26 Q HN 0.586 nan 8.270 nan 0.000 0.435 27 T N -0.899 113.430 114.554 -0.375 0.000 2.770 27 T HA 0.321 4.671 4.350 0.000 0.000 0.283 27 T C -0.427 174.004 174.700 -0.448 0.000 0.988 27 T CA -0.862 61.073 62.100 -0.274 0.000 0.957 27 T CB 0.704 69.505 68.868 -0.111 0.000 0.930 27 T HN 0.499 nan 8.240 nan 0.000 0.443 28 H N 2.707 121.772 119.070 -0.007 0.000 2.340 28 H HA 0.515 5.071 4.556 0.000 0.000 0.233 28 H C 0.862 176.178 175.328 -0.020 0.000 1.435 28 H CA -0.171 55.871 56.048 -0.010 0.000 1.389 28 H CB 0.357 30.118 29.762 -0.000 0.000 1.491 28 H HN 1.163 nan 8.280 nan 0.000 0.518 29 A N 2.863 125.696 122.820 0.022 0.000 2.362 29 A HA -0.157 4.163 4.320 0.000 0.000 0.290 29 A C -1.692 175.893 177.584 0.002 0.000 1.441 29 A CA -0.285 51.747 52.037 -0.009 0.000 0.743 29 A CB -1.570 17.435 19.000 0.010 0.000 1.125 29 A HN 0.467 nan 8.150 nan 0.000 0.378 30 P HA 0.463 nan 4.420 nan 0.000 0.270 30 P C 0.395 177.696 177.300 0.002 0.000 1.223 30 P CA 0.395 63.498 63.100 0.006 0.000 0.785 30 P CB 0.614 32.317 31.700 0.005 0.000 0.923 31 A N 2.879 125.707 122.820 0.013 0.000 2.366 31 A HA 0.282 4.602 4.320 0.000 0.000 0.249 31 A C -1.216 176.379 177.584 0.018 0.000 1.084 31 A CA -1.021 51.024 52.037 0.013 0.000 0.794 31 A CB -1.024 17.986 19.000 0.016 0.000 1.034 31 A HN 0.379 nan 8.150 nan 0.000 0.491 32 P HA -0.168 nan 4.420 nan 0.000 0.217 32 P C 1.441 178.761 177.300 0.034 0.000 1.148 32 P CA 2.220 65.338 63.100 0.030 0.000 0.828 32 P CB -0.121 31.593 31.700 0.023 0.000 0.783 33 T N -3.740 110.829 114.554 0.026 0.000 3.098 33 T HA -0.043 4.307 4.350 0.000 0.000 0.266 33 T C 1.319 176.039 174.700 0.034 0.000 1.145 33 T CA 0.826 62.941 62.100 0.026 0.000 1.092 33 T CB -0.467 68.412 68.868 0.019 0.000 0.908 33 T HN 0.075 nan 8.240 nan 0.000 0.526 34 E N 0.428 120.651 120.200 0.039 0.000 2.472 34 E HA 0.214 4.564 4.350 0.000 0.000 0.196 34 E C 0.134 176.776 176.600 0.069 0.000 1.033 34 E CA -0.023 56.405 56.400 0.047 0.000 0.886 34 E CB 0.334 30.058 29.700 0.040 0.000 0.944 34 E HN 0.499 nan 8.360 nan 0.000 0.492 35 I N 2.945 123.564 120.570 0.081 0.000 2.307 35 I HA 0.080 4.250 4.170 0.000 0.000 0.289 35 I C 0.941 177.135 176.117 0.128 0.000 1.021 35 I CA -0.215 61.162 61.300 0.129 0.000 1.224 35 I CB 0.479 38.574 38.000 0.159 0.000 1.376 35 I HN -0.151 nan 8.210 nan 0.000 0.470 36 T N 1.496 116.127 114.554 0.128 0.000 2.788 36 T HA 0.139 4.490 4.350 0.000 0.000 0.280 36 T C 1.277 176.075 174.700 0.163 0.000 0.984 36 T CA -0.084 62.087 62.100 0.119 0.000 0.972 36 T CB 1.134 70.057 68.868 0.092 0.000 1.039 36 T HN 0.625 nan 8.240 nan 0.000 0.530 37 H N 0.180 119.293 119.070 0.072 0.000 2.387 37 H HA -0.018 4.538 4.556 0.000 0.000 0.299 37 H C 2.022 177.434 175.328 0.141 0.000 1.090 37 H CA 2.503 58.604 56.048 0.088 0.000 1.332 37 H CB -0.849 28.931 29.762 0.029 0.000 1.386 37 H HN 0.692 nan 8.280 nan 0.000 0.516 38 T N 0.863 115.400 114.554 -0.028 0.000 2.684 38 T HA -0.127 4.223 4.350 0.000 0.000 0.267 38 T C 1.898 176.552 174.700 -0.076 0.000 1.036 38 T CA 1.287 63.336 62.100 -0.084 0.000 1.148 38 T CB -0.286 68.578 68.868 -0.007 0.000 0.863 38 T HN 0.124 nan 8.240 nan 0.000 0.436 39 L N 0.207 121.438 121.223 0.014 0.000 2.093 39 L HA 0.147 4.487 4.340 0.000 0.000 0.208 39 L C 1.953 178.912 176.870 0.147 0.000 1.085 39 L CA 1.243 56.110 54.840 0.045 0.000 0.755 39 L CB -1.230 40.928 42.059 0.165 0.000 0.904 39 L HN 0.246 nan 8.230 nan 0.000 0.435 40 F N 0.515 120.479 119.950 0.024 0.000 2.102 40 F HA -0.240 4.287 4.527 0.000 0.000 0.298 40 F C 2.832 178.616 175.800 -0.026 0.000 1.105 40 F CA 1.782 59.809 58.000 0.045 0.000 1.239 40 F CB -0.158 38.856 39.000 0.023 0.000 0.991 40 F HN 0.012 nan 8.300 nan 0.000 0.474 41 R N 0.293 120.787 120.500 -0.011 0.000 2.096 41 R HA -0.117 4.223 4.340 0.000 0.000 0.235 41 R C 2.300 178.516 176.300 -0.141 0.000 1.127 41 R CA 1.273 57.312 56.100 -0.101 0.000 0.968 41 R CB -0.593 29.598 30.300 -0.182 0.000 0.861 41 R HN 0.356 nan 8.270 nan 0.000 0.440 42 A N -0.169 122.551 122.820 -0.168 0.000 1.930 42 A HA -0.153 4.167 4.320 0.000 0.000 0.217 42 A C 1.754 179.176 177.584 -0.269 0.000 1.175 42 A CA 1.065 52.963 52.037 -0.232 0.000 0.627 42 A CB -0.611 18.201 19.000 -0.315 0.000 0.815 42 A HN 0.461 nan 8.150 nan 0.000 0.443 43 Y N 0.689 120.886 120.300 -0.170 0.000 2.337 43 Y HA -0.071 4.480 4.550 0.000 0.000 0.293 43 Y C 2.726 178.482 175.900 -0.241 0.000 1.123 43 Y CA 1.603 59.590 58.100 -0.189 0.000 1.201 43 Y CB -0.406 37.936 38.460 -0.197 0.000 1.011 43 Y HN 0.443 nan 8.280 nan 0.000 0.545 44 T N -0.870 113.569 114.554 -0.192 0.000 3.188 44 T HA 0.137 4.487 4.350 0.000 0.000 0.250 44 T C 0.633 175.244 174.700 -0.149 0.000 1.077 44 T CA -0.634 61.324 62.100 -0.238 0.000 0.967 44 T CB -0.537 68.062 68.868 -0.449 0.000 1.006 44 T HN 0.225 nan 8.240 nan 0.000 0.552 45 R N 1.062 121.489 120.500 -0.121 0.000 2.801 45 R HA 0.438 4.779 4.340 0.000 0.000 0.273 45 R C -0.154 176.084 176.300 -0.102 0.000 1.080 45 R CA -0.705 55.340 56.100 -0.091 0.000 1.197 45 R CB 0.062 30.310 30.300 -0.087 0.000 1.109 45 R HN 0.137 nan 8.270 nan 0.000 0.535 46 V N -1.600 118.261 119.914 -0.089 0.000 2.364 46 V HA 0.249 4.369 4.120 0.000 0.000 0.272 46 V C -2.039 173.955 176.094 -0.166 0.000 1.036 46 V CA -2.284 59.915 62.300 -0.168 0.000 0.880 46 V CB 1.168 32.885 31.823 -0.177 0.000 0.991 46 V HN 0.672 nan 8.190 nan 0.000 0.460 47 P HA -0.223 nan 4.420 nan 0.000 0.218 47 P C 1.389 178.368 177.300 -0.534 0.000 1.150 47 P CA 2.446 65.291 63.100 -0.425 0.000 0.841 47 P CB -0.219 31.120 31.700 -0.603 0.000 0.784 48 H N -2.749 115.943 119.070 -0.630 0.000 2.546 48 H HA 0.034 4.590 4.556 0.000 0.000 0.277 48 H C 0.415 175.681 175.328 -0.103 0.000 1.004 48 H CA -0.056 55.770 56.048 -0.370 0.000 1.231 48 H CB -0.371 29.260 29.762 -0.218 0.000 1.382 48 H HN -0.012 nan 8.280 nan 0.000 0.580 49 D N 2.213 122.691 120.400 0.131 0.000 2.517 49 D HA 0.008 4.648 4.640 0.000 0.000 0.220 49 D C 1.189 177.494 176.300 0.008 0.000 1.158 49 D CA -0.245 53.750 54.000 -0.009 0.000 0.992 49 D CB 0.828 41.648 40.800 0.033 0.000 1.058 49 D HN 0.388 nan 8.370 nan 0.000 0.516 50 V N 1.174 121.101 119.914 0.022 0.000 3.578 50 V HA 0.478 4.598 4.120 0.000 0.000 0.290 50 V C 1.132 177.239 176.094 0.022 0.000 1.376 50 V CA 0.058 62.384 62.300 0.043 0.000 1.083 50 V CB -0.175 31.707 31.823 0.099 0.000 0.911 50 V HN 0.344 nan 8.190 nan 0.000 0.433 51 G N 0.626 109.427 108.800 0.000 0.000 2.225 51 G HA2 0.418 4.378 3.960 0.000 0.000 0.245 51 G HA3 0.418 4.378 3.960 0.000 0.000 0.245 51 G C 1.200 176.099 174.900 -0.001 0.000 1.249 51 G CA 0.632 45.730 45.100 -0.004 0.000 0.919 51 G HN 1.637 nan 8.290 nan 0.000 0.486 52 G N 1.744 110.546 108.800 0.004 0.000 2.213 52 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 52 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 52 G C 0.313 175.217 174.900 0.006 0.000 0.991 52 G CA 0.289 45.391 45.100 0.003 0.000 0.629 52 G HN 0.789 nan 8.290 nan 0.000 0.517 53 E N 1.068 121.274 120.200 0.010 0.000 2.373 53 E HA 0.515 4.865 4.350 0.000 0.000 0.267 53 E C 0.810 177.417 176.600 0.013 0.000 1.032 53 E CA 0.079 56.485 56.400 0.011 0.000 0.889 53 E CB 0.991 30.701 29.700 0.017 0.000 0.984 53 E HN 0.694 nan 8.360 nan 0.000 0.425 54 A N 3.308 126.133 122.820 0.009 0.000 2.462 54 A HA 0.156 4.476 4.320 0.000 0.000 0.243 54 A C -0.114 177.476 177.584 0.011 0.000 1.076 54 A CA 0.092 52.133 52.037 0.008 0.000 0.773 54 A CB 0.448 19.450 19.000 0.004 0.000 1.010 54 A HN 0.620 nan 8.150 nan 0.000 0.493 55 D N -0.253 120.153 120.400 0.010 0.000 2.615 55 D HA 0.458 5.098 4.640 0.000 0.000 0.267 55 D C -0.546 175.752 176.300 -0.003 0.000 1.236 55 D CA 0.005 54.010 54.000 0.007 0.000 0.839 55 D CB 2.132 42.942 40.800 0.017 0.000 1.380 55 D HN 0.668 nan 8.370 nan 0.000 0.433 56 V N -0.803 119.102 119.914 -0.015 0.000 3.134 56 V HA 0.812 4.932 4.120 0.000 0.000 0.313 56 V C -2.394 173.666 176.094 -0.058 0.000 1.069 56 V CA -1.319 60.964 62.300 -0.029 0.000 1.048 56 V CB 0.618 32.423 31.823 -0.030 0.000 1.119 56 V HN 0.434 nan 8.190 nan 0.000 0.461 57 P HA 0.551 nan 4.420 nan 0.000 0.285 57 P C -0.854 176.339 177.300 -0.178 0.000 1.259 57 P CA -0.244 62.781 63.100 -0.125 0.000 0.794 57 P CB 0.774 32.422 31.700 -0.087 0.000 0.940 58 I N -1.211 119.163 120.570 -0.326 0.000 2.730 58 I HA 0.484 4.654 4.170 0.000 0.000 0.298 58 I C -0.519 175.318 176.117 -0.468 0.000 1.089 58 I CA -1.495 59.613 61.300 -0.320 0.000 1.041 58 I CB 2.097 39.934 38.000 -0.270 0.000 1.235 58 I HN 0.342 nan 8.210 nan 0.000 0.423 59 E N 4.485 124.525 120.200 -0.267 0.000 2.159 59 E HA 0.157 4.507 4.350 0.000 0.000 0.272 59 E C -1.251 175.246 176.600 -0.171 0.000 1.138 59 E CA -0.344 55.935 56.400 -0.201 0.000 0.915 59 E CB 0.238 29.884 29.700 -0.090 0.000 1.028 59 E HN 0.453 nan 8.360 nan 0.000 0.423 60 Y N 3.649 123.909 120.300 -0.067 0.000 2.597 60 Y HA 0.074 4.624 4.550 -0.000 0.000 0.336 60 Y C 0.532 176.379 175.900 -0.089 0.000 1.216 60 Y CA 0.382 58.397 58.100 -0.143 0.000 1.463 60 Y CB 0.272 38.654 38.460 -0.130 0.000 1.303 60 Y HN 0.580 nan 8.280 nan 0.000 0.576 61 H N -1.003 118.149 119.070 0.137 0.000 2.865 61 H HA 0.612 5.168 4.556 0.000 0.000 0.372 61 H C -1.026 174.311 175.328 0.014 0.000 1.173 61 H CA -1.227 54.850 56.048 0.048 0.000 1.147 61 H CB 1.094 30.867 29.762 0.018 0.000 1.805 61 H HN 0.411 nan 8.280 nan 0.000 0.553 62 E N 0.705 121.028 120.200 0.206 0.000 2.280 62 E HA 0.346 4.696 4.350 0.000 0.000 0.261 62 E C -0.703 175.994 176.600 0.162 0.000 1.088 62 E CA -0.815 55.649 56.400 0.107 0.000 0.915 62 E CB 1.933 31.653 29.700 0.033 0.000 1.141 62 E HN 0.612 nan 8.360 nan 0.000 0.433 63 K N 1.011 121.450 120.400 0.064 0.000 2.525 63 K HA 0.193 4.513 4.320 0.000 0.000 0.254 63 K C -0.970 175.615 176.600 -0.024 0.000 0.934 63 K CA -0.376 55.927 56.287 0.027 0.000 0.802 63 K CB 1.512 34.043 32.500 0.051 0.000 1.295 63 K HN 0.339 nan 8.250 nan 0.000 0.433 64 E N 1.944 122.124 120.200 -0.034 0.000 2.398 64 E HA -0.046 4.304 4.350 0.000 0.000 0.263 64 E C -0.546 176.008 176.600 -0.077 0.000 1.046 64 E CA 0.046 56.416 56.400 -0.050 0.000 0.908 64 E CB 0.959 30.635 29.700 -0.040 0.000 0.963 64 E HN 0.416 nan 8.360 nan 0.000 0.431 65 E N 2.569 122.708 120.200 -0.102 0.000 2.289 65 E HA -0.007 4.344 4.350 0.000 0.000 0.278 65 E C -0.469 176.018 176.600 -0.187 0.000 1.032 65 E CA -0.416 55.886 56.400 -0.164 0.000 0.854 65 E CB 0.676 30.270 29.700 -0.177 0.000 1.046 65 E HN 0.296 nan 8.360 nan 0.000 0.409 66 E N 4.109 124.125 120.200 -0.307 0.000 2.366 66 E HA 0.043 4.393 4.350 0.000 0.000 0.266 66 E C 1.246 177.682 176.600 -0.274 0.000 1.051 66 E CA -0.083 56.135 56.400 -0.303 0.000 0.884 66 E CB 1.091 30.439 29.700 -0.587 0.000 1.006 66 E HN 0.659 nan 8.360 nan 0.000 0.417 67 I N 1.550 122.101 120.570 -0.032 0.000 2.208 67 I HA -0.258 3.912 4.170 0.000 0.000 0.245 67 I C 2.369 178.587 176.117 0.168 0.000 1.097 67 I CA 1.183 62.533 61.300 0.083 0.000 1.363 67 I CB -0.323 37.808 38.000 0.218 0.000 1.051 67 I HN 0.694 nan 8.210 nan 0.000 0.413 68 W N 1.900 123.323 121.300 0.205 0.000 2.465 68 W HA -0.087 4.573 4.660 0.000 0.000 0.268 68 W C 1.601 178.106 176.519 -0.024 0.000 1.242 68 W CA 0.578 58.009 57.345 0.142 0.000 1.248 68 W CB -0.873 28.541 29.460 -0.077 0.000 1.118 68 W HN 0.219 nan 8.180 nan 0.000 0.587 69 E N 1.080 120.776 120.200 -0.841 0.000 2.046 69 E HA -0.204 4.147 4.350 0.000 0.000 0.190 69 E C 2.255 178.382 176.600 -0.787 0.000 0.982 69 E CA 1.326 57.011 56.400 -1.192 0.000 0.800 69 E CB -0.469 28.413 29.700 -1.363 0.000 0.756 69 E HN 0.110 nan 8.360 nan 0.000 0.449 70 L N 1.999 122.956 121.223 -0.444 0.000 2.042 70 L HA -0.167 4.173 4.340 0.000 0.000 0.210 70 L C 1.595 178.446 176.870 -0.032 0.000 1.076 70 L CA 1.713 56.431 54.840 -0.203 0.000 0.749 70 L CB -0.487 41.505 42.059 -0.112 0.000 0.893 70 L HN 0.018 nan 8.230 nan 0.000 0.432 71 N N -1.095 117.618 118.700 0.020 0.000 2.244 71 N HA -0.124 4.616 4.740 0.000 0.000 0.183 71 N C 1.701 177.294 175.510 0.139 0.000 1.016 71 N CA 1.694 54.810 53.050 0.109 0.000 0.866 71 N CB -0.411 38.189 38.487 0.188 0.000 0.980 71 N HN 0.412 nan 8.380 nan 0.000 0.430 72 T N 0.838 115.472 114.554 0.132 0.000 2.777 72 T HA -0.078 4.272 4.350 0.000 0.000 0.266 72 T C 1.605 176.450 174.700 0.242 0.000 1.040 72 T CA 0.565 62.799 62.100 0.224 0.000 1.141 72 T CB -0.340 68.708 68.868 0.299 0.000 0.868 72 T HN 0.173 nan 8.240 nan 0.000 0.444 73 F N 2.388 122.292 119.950 -0.077 0.000 2.102 73 F HA -0.013 4.514 4.527 0.000 0.000 0.298 73 F C 2.434 178.325 175.800 0.152 0.000 1.105 73 F CA 1.016 59.018 58.000 0.005 0.000 1.239 73 F CB -0.832 38.059 39.000 -0.183 0.000 0.991 73 F HN 0.137 nan 8.300 nan 0.000 0.474 74 A N -0.645 122.187 122.820 0.020 0.000 1.902 74 A HA -0.178 4.142 4.320 0.000 0.000 0.217 74 A C 2.220 179.825 177.584 0.036 0.000 1.181 74 A CA 2.282 54.304 52.037 -0.025 0.000 0.623 74 A CB -1.467 17.580 19.000 0.078 0.000 0.818 74 A HN 0.451 nan 8.150 nan 0.000 0.443 75 T N -0.807 113.810 114.554 0.106 0.000 2.708 75 T HA -0.187 4.163 4.350 0.000 0.000 0.266 75 T C 1.917 176.731 174.700 0.190 0.000 1.037 75 T CA 1.653 63.832 62.100 0.133 0.000 1.146 75 T CB -0.625 68.334 68.868 0.151 0.000 0.865 75 T HN 0.594 nan 8.240 nan 0.000 0.435 76 C N 1.423 120.895 119.300 0.287 0.000 2.429 76 C HA -0.007 4.453 4.460 0.000 0.000 0.277 76 C C 2.821 178.037 174.990 0.377 0.000 1.262 76 C CA 0.346 59.654 59.018 0.484 0.000 1.733 76 C CB -0.843 27.285 27.740 0.647 0.000 2.010 76 C HN 0.521 nan 8.230 nan 0.000 0.483 77 E N -0.220 120.040 120.200 0.099 0.000 2.107 77 E HA -0.133 4.217 4.350 0.000 0.000 0.191 77 E C 2.175 178.908 176.600 0.222 0.000 0.982 77 E CA 0.999 57.430 56.400 0.052 0.000 0.809 77 E CB -0.471 29.094 29.700 -0.226 0.000 0.756 77 E HN 0.666 nan 8.360 nan 0.000 0.459 78 C N 0.597 120.033 119.300 0.227 0.000 2.440 78 C HA -0.022 4.438 4.460 0.000 0.000 0.278 78 C C 2.814 177.922 174.990 0.197 0.000 1.295 78 C CA 0.205 59.399 59.018 0.292 0.000 1.738 78 C CB -1.053 26.791 27.740 0.174 0.000 1.987 78 C HN 0.364 nan 8.230 nan 0.000 0.492 79 L N 0.847 122.172 121.223 0.171 0.000 2.131 79 L HA -0.165 4.175 4.340 0.000 0.000 0.210 79 L C 2.789 179.799 176.870 0.233 0.000 1.092 79 L CA 1.610 56.478 54.840 0.048 0.000 0.759 79 L CB -0.585 41.383 42.059 -0.152 0.000 0.903 79 L HN 0.364 nan 8.230 nan 0.000 0.435 80 A N -0.879 122.243 122.820 0.504 0.000 1.898 80 A HA -0.223 4.097 4.320 0.000 0.000 0.214 80 A C 1.987 179.782 177.584 0.352 0.000 1.183 80 A CA 0.823 53.157 52.037 0.495 0.000 0.622 80 A CB -0.900 18.286 19.000 0.311 0.000 0.824 80 A HN 0.595 nan 8.150 nan 0.000 0.444 81 W N 1.473 122.834 121.300 0.102 0.000 2.318 81 W HA -0.150 4.510 4.660 0.000 0.000 0.313 81 W C 1.251 177.793 176.519 0.038 0.000 1.221 81 W CA 1.832 59.208 57.345 0.052 0.000 1.266 81 W CB -0.264 29.213 29.460 0.029 0.000 1.150 81 W HN 0.146 nan 8.180 nan 0.000 0.496 82 R N 0.334 120.874 120.500 0.067 0.000 2.363 82 R HA 0.198 4.538 4.340 0.000 0.000 0.236 82 R C 1.510 177.788 176.300 -0.036 0.000 0.966 82 R CA 0.563 56.587 56.100 -0.127 0.000 1.100 82 R CB -1.151 28.983 30.300 -0.276 0.000 1.125 82 R HN 0.327 nan 8.270 nan 0.000 0.514 83 G N 0.163 109.011 108.800 0.081 0.000 2.153 83 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 83 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 83 G C 0.844 175.797 174.900 0.089 0.000 0.994 83 G CA 0.426 45.584 45.100 0.097 0.000 0.698 83 G HN 0.263 nan 8.290 nan 0.000 0.521 84 V N -1.170 118.761 119.914 0.029 0.000 2.667 84 V HA 0.253 4.373 4.120 0.000 0.000 0.252 84 V C 1.130 177.322 176.094 0.162 0.000 1.065 84 V CA 2.340 64.617 62.300 -0.038 0.000 1.083 84 V CB -0.694 30.918 31.823 -0.352 0.000 0.692 84 V HN 1.084 nan 8.190 nan 0.000 0.468 85 W N -1.438 119.902 121.300 0.067 0.000 2.982 85 W HA 0.567 5.227 4.660 0.000 0.000 0.344 85 W C -0.636 175.911 176.519 0.046 0.000 1.215 85 W CA -1.112 56.268 57.345 0.059 0.000 1.182 85 W CB -0.077 29.413 29.460 0.050 0.000 1.437 85 W HN -0.083 nan 8.180 nan 0.000 0.570 86 T N -1.697 112.965 114.554 0.181 0.000 2.944 86 T HA 0.609 4.959 4.350 0.000 0.000 0.284 86 T C 1.050 175.596 174.700 -0.257 0.000 1.010 86 T CA 0.078 62.180 62.100 0.003 0.000 1.025 86 T CB 1.673 70.549 68.868 0.014 0.000 1.079 86 T HN 1.199 nan 8.240 nan 0.000 0.516 87 A N 0.446 123.123 122.820 -0.239 0.000 1.978 87 A HA -0.079 4.241 4.320 0.000 0.000 0.220 87 A C 2.262 179.649 177.584 -0.327 0.000 1.170 87 A CA 1.202 53.031 52.037 -0.346 0.000 0.636 87 A CB -0.852 18.042 19.000 -0.178 0.000 0.810 87 A HN 0.853 nan 8.150 nan 0.000 0.448 88 E N 0.014 120.099 120.200 -0.192 0.000 2.106 88 E HA -0.164 4.186 4.350 0.000 0.000 0.192 88 E C 1.915 178.416 176.600 -0.165 0.000 0.984 88 E CA 1.236 57.550 56.400 -0.144 0.000 0.806 88 E CB -0.287 29.370 29.700 -0.072 0.000 0.750 88 E HN 0.782 nan 8.360 nan 0.000 0.458 89 E N 0.277 120.381 120.200 -0.159 0.000 2.077 89 E HA -0.180 4.170 4.350 0.000 0.000 0.193 89 E C 2.224 178.695 176.600 -0.215 0.000 0.989 89 E CA 0.839 57.184 56.400 -0.092 0.000 0.800 89 E CB -0.071 29.668 29.700 0.065 0.000 0.746 89 E HN 0.073 nan 8.360 nan 0.000 0.452 90 R N 1.092 121.233 120.500 -0.599 0.000 2.080 90 R HA -0.158 4.182 4.340 0.000 0.000 0.236 90 R C 2.268 178.259 176.300 -0.516 0.000 1.137 90 R CA 1.534 57.076 56.100 -0.929 0.000 0.943 90 R CB -0.026 29.301 30.300 -1.622 0.000 0.846 90 R HN 0.042 nan 8.270 nan 0.000 0.431 91 R N -0.012 120.232 120.500 -0.427 0.000 2.083 91 R HA -0.151 4.189 4.340 0.000 0.000 0.237 91 R C 2.561 178.738 176.300 -0.204 0.000 1.137 91 R CA 1.494 57.420 56.100 -0.289 0.000 0.951 91 R CB -0.543 29.650 30.300 -0.178 0.000 0.851 91 R HN 0.232 nan 8.270 nan 0.000 0.434 92 R N 1.940 122.336 120.500 -0.173 0.000 2.091 92 R HA -0.145 4.195 4.340 0.000 0.000 0.238 92 R C 1.695 177.912 176.300 -0.138 0.000 1.136 92 R CA 1.776 57.783 56.100 -0.156 0.000 0.959 92 R CB -0.068 30.169 30.300 -0.104 0.000 0.856 92 R HN 0.209 nan 8.270 nan 0.000 0.437 93 K N 0.083 120.426 120.400 -0.094 0.000 2.062 93 K HA -0.137 4.183 4.320 0.000 0.000 0.205 93 K C 2.254 178.828 176.600 -0.043 0.000 1.051 93 K CA 1.388 57.656 56.287 -0.031 0.000 0.941 93 K CB -0.140 32.403 32.500 0.072 0.000 0.719 93 K HN 0.290 nan 8.250 nan 0.000 0.440 94 Q N 0.720 120.458 119.800 -0.103 0.000 2.096 94 Q HA -0.072 4.268 4.340 0.000 0.000 0.197 94 Q C 1.045 177.013 176.000 -0.054 0.000 0.964 94 Q CA 1.183 56.919 55.803 -0.111 0.000 0.838 94 Q CB 0.283 28.839 28.738 -0.304 0.000 0.906 94 Q HN 0.248 nan 8.270 nan 0.000 0.444 95 N N -1.180 117.465 118.700 -0.093 0.000 2.236 95 N HA 0.081 4.821 4.740 0.000 0.000 0.196 95 N C 0.631 175.960 175.510 -0.301 0.000 1.114 95 N CA 0.293 53.332 53.050 -0.018 0.000 0.859 95 N CB 0.712 39.236 38.487 0.062 0.000 0.982 95 N HN 0.241 nan 8.380 nan 0.000 0.493 96 C N -0.571 118.553 119.300 -0.293 0.000 2.646 96 C HA 0.183 4.643 4.460 0.000 0.000 0.428 96 C C 1.827 176.698 174.990 -0.198 0.000 1.492 96 C CA -0.181 58.618 59.018 -0.364 0.000 2.538 96 C CB -0.091 27.374 27.740 -0.458 0.000 2.609 96 C HN 0.191 nan 8.230 nan 0.000 0.594 97 D N 2.351 122.672 120.400 -0.131 0.000 2.221 97 D HA -0.117 4.523 4.640 0.000 0.000 0.204 97 D C 2.103 178.385 176.300 -0.029 0.000 0.982 97 D CA 1.502 55.460 54.000 -0.069 0.000 0.857 97 D CB -0.363 40.413 40.800 -0.040 0.000 0.934 97 D HN 0.502 nan 8.370 nan 0.000 0.475 98 V N -2.342 117.569 119.914 -0.006 0.000 2.720 98 V HA 0.145 4.265 4.120 0.000 0.000 0.256 98 V C 1.197 177.318 176.094 0.046 0.000 1.082 98 V CA 0.813 63.138 62.300 0.043 0.000 1.101 98 V CB -1.327 30.554 31.823 0.096 0.000 0.693 98 V HN 0.253 nan 8.190 nan 0.000 0.479 99 G N -0.261 108.546 108.800 0.012 0.000 2.712 99 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 99 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 99 G C -0.101 174.842 174.900 0.071 0.000 1.321 99 G CA 0.366 45.476 45.100 0.016 0.000 0.813 99 G HN 0.656 nan 8.290 nan 0.000 0.599 100 Q N -0.156 119.677 119.800 0.055 0.000 2.062 100 Q HA -0.135 4.205 4.340 0.000 0.000 0.209 100 Q C 2.766 178.852 176.000 0.143 0.000 0.996 100 Q CA 3.679 59.541 55.803 0.100 0.000 0.859 100 Q CB -0.744 28.030 28.738 0.061 0.000 0.920 100 Q HN 0.886 nan 8.270 nan 0.000 0.415 101 T N -0.396 114.219 114.554 0.102 0.000 2.674 101 T HA -0.120 4.230 4.350 0.000 0.000 0.265 101 T C 1.788 176.548 174.700 0.099 0.000 1.039 101 T CA 1.661 63.815 62.100 0.090 0.000 1.150 101 T CB -0.482 68.426 68.868 0.067 0.000 0.864 101 T HN 0.140 nan 8.240 nan 0.000 0.427 102 V N 0.393 120.370 119.914 0.105 0.000 2.427 102 V HA -0.139 3.981 4.120 0.000 0.000 0.248 102 V C 2.035 178.206 176.094 0.128 0.000 1.051 102 V CA 1.404 63.766 62.300 0.103 0.000 1.048 102 V CB -0.769 31.113 31.823 0.098 0.000 0.666 102 V HN 0.478 nan 8.190 nan 0.000 0.456 103 Y N 0.436 120.762 120.300 0.043 0.000 2.151 103 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 103 Y C 2.025 177.966 175.900 0.068 0.000 1.166 103 Y CA 1.857 59.986 58.100 0.049 0.000 1.163 103 Y CB -0.040 38.440 38.460 0.033 0.000 0.974 103 Y HN 0.183 nan 8.280 nan 0.000 0.511 104 L N -1.945 119.281 121.223 0.005 0.000 2.609 104 L HA 0.214 4.554 4.340 0.000 0.000 0.230 104 L C 2.397 179.263 176.870 -0.008 0.000 1.087 104 L CA 0.574 55.377 54.840 -0.061 0.000 0.874 104 L CB -0.255 41.828 42.059 0.040 0.000 1.114 104 L HN 0.227 nan 8.230 nan 0.000 0.488 105 G N -0.308 108.510 108.800 0.030 0.000 2.453 105 G HA2 0.026 3.986 3.960 0.000 0.000 0.215 105 G HA3 0.026 3.986 3.960 0.000 0.000 0.215 105 G C 0.909 175.837 174.900 0.046 0.000 1.147 105 G CA 0.112 45.236 45.100 0.040 0.000 0.802 105 G HN -0.052 nan 8.290 nan 0.000 0.535 106 M N 0.430 120.060 119.600 0.049 0.000 2.471 106 M HA 0.396 4.876 4.480 0.000 0.000 0.309 106 M C -2.478 173.879 176.300 0.094 0.000 1.186 106 M CA -2.363 52.984 55.300 0.077 0.000 1.008 106 M CB 1.071 33.725 32.600 0.091 0.000 1.551 106 M HN -0.208 nan 8.290 nan 0.000 0.477 107 P HA 0.106 nan 4.420 nan 0.000 0.274 107 P C 0.337 177.792 177.300 0.259 0.000 1.231 107 P CA -0.192 63.035 63.100 0.211 0.000 0.790 107 P CB 0.480 32.353 31.700 0.288 0.000 0.951 108 Y N 2.187 122.537 120.300 0.084 0.000 1.977 108 Y HA -0.365 4.186 4.550 0.000 0.000 0.264 108 Y C 1.745 177.764 175.900 0.198 0.000 1.167 108 Y CA 1.985 60.119 58.100 0.056 0.000 1.102 108 Y CB -1.072 37.324 38.460 -0.106 0.000 0.948 108 Y HN 0.324 nan 8.280 nan 0.000 0.489 109 Y N 0.402 120.897 120.300 0.324 0.000 2.497 109 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 109 Y C 2.547 178.747 175.900 0.500 0.000 1.137 109 Y CA 0.921 59.142 58.100 0.201 0.000 1.285 109 Y CB -0.953 37.448 38.460 -0.097 0.000 0.991 109 Y HN 0.314 nan 8.280 nan 0.000 0.556 110 G N -0.321 108.860 108.800 0.634 0.000 2.422 110 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 110 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 110 G C 1.831 176.940 174.900 0.348 0.000 1.146 110 G CA 0.526 45.911 45.100 0.475 0.000 0.769 110 G HN 0.304 nan 8.290 nan 0.000 0.547 111 R N -1.033 119.654 120.500 0.312 0.000 2.090 111 R HA -0.023 4.317 4.340 0.000 0.000 0.228 111 R C 2.340 178.801 176.300 0.268 0.000 1.110 111 R CA 0.965 57.199 56.100 0.222 0.000 0.973 111 R CB -0.284 30.097 30.300 0.134 0.000 0.869 111 R HN 0.445 nan 8.270 nan 0.000 0.440 112 W N 0.949 122.321 121.300 0.120 0.000 2.355 112 W HA -0.159 4.500 4.660 -0.000 0.000 0.309 112 W C 2.037 178.723 176.519 0.279 0.000 1.206 112 W CA 0.671 58.131 57.345 0.193 0.000 1.284 112 W CB -0.775 28.860 29.460 0.293 0.000 1.145 112 W HN 0.061 nan 8.180 nan 0.000 0.502 113 L N 0.054 121.617 121.223 0.565 0.000 2.017 113 L HA -0.143 4.197 4.340 0.000 0.000 0.208 113 L C 2.151 179.177 176.870 0.259 0.000 1.073 113 L CA 1.862 56.942 54.840 0.401 0.000 0.745 113 L CB -1.219 41.063 42.059 0.372 0.000 0.894 113 L HN -0.011 nan 8.230 nan 0.000 0.432 114 L N -1.100 120.255 121.223 0.221 0.000 2.042 114 L HA -0.232 4.108 4.340 0.000 0.000 0.210 114 L C 2.269 179.232 176.870 0.154 0.000 1.076 114 L CA 1.845 56.775 54.840 0.151 0.000 0.749 114 L CB -0.953 41.184 42.059 0.129 0.000 0.893 114 L HN 0.303 nan 8.230 nan 0.000 0.432 115 T N -0.516 114.156 114.554 0.197 0.000 2.904 115 T HA -0.051 4.299 4.350 0.000 0.000 0.267 115 T C 1.979 176.839 174.700 0.268 0.000 1.059 115 T CA 1.000 63.235 62.100 0.224 0.000 1.137 115 T CB -0.099 68.896 68.868 0.213 0.000 0.879 115 T HN 0.426 nan 8.240 nan 0.000 0.467 116 A N 1.498 124.486 122.820 0.281 0.000 1.898 116 A HA 0.232 4.552 4.320 0.000 0.000 0.216 116 A C 2.613 180.196 177.584 -0.002 0.000 1.181 116 A CA 1.612 53.728 52.037 0.132 0.000 0.620 116 A CB -0.974 18.162 19.000 0.227 0.000 0.819 116 A HN 0.489 nan 8.150 nan 0.000 0.442 117 A N -0.421 122.437 122.820 0.063 0.000 1.930 117 A HA -0.084 4.236 4.320 0.000 0.000 0.217 117 A C 2.157 179.749 177.584 0.013 0.000 1.175 117 A CA 1.899 53.955 52.037 0.031 0.000 0.627 117 A CB -0.392 18.640 19.000 0.054 0.000 0.815 117 A HN 0.438 nan 8.150 nan 0.000 0.443 118 R N -0.231 120.293 120.500 0.040 0.000 2.081 118 R HA -0.079 4.261 4.340 0.000 0.000 0.235 118 R C 1.756 178.059 176.300 0.005 0.000 1.131 118 R CA 1.724 57.846 56.100 0.037 0.000 0.960 118 R CB -0.762 29.585 30.300 0.078 0.000 0.856 118 R HN 0.443 nan 8.270 nan 0.000 0.436 119 I N 0.224 120.770 120.570 -0.041 0.000 2.394 119 I HA -0.157 4.013 4.170 0.000 0.000 0.251 119 I C 1.594 177.673 176.117 -0.064 0.000 1.136 119 I CA 1.268 62.507 61.300 -0.102 0.000 1.425 119 I CB -0.064 37.674 38.000 -0.437 0.000 1.079 119 I HN 0.218 nan 8.210 nan 0.000 0.425 120 L N -1.103 120.084 121.223 -0.060 0.000 2.083 120 L HA -0.190 4.150 4.340 0.000 0.000 0.209 120 L C 2.428 179.312 176.870 0.023 0.000 1.083 120 L CA 0.971 55.837 54.840 0.043 0.000 0.752 120 L CB -0.771 41.288 42.059 0.001 0.000 0.899 120 L HN 0.105 nan 8.230 nan 0.000 0.433 121 V N -0.795 119.105 119.914 -0.023 0.000 2.379 121 V HA -0.186 3.934 4.120 0.000 0.000 0.243 121 V C 2.049 178.100 176.094 -0.071 0.000 1.035 121 V CA 1.487 63.757 62.300 -0.050 0.000 1.035 121 V CB -0.395 31.397 31.823 -0.051 0.000 0.673 121 V HN 0.361 nan 8.190 nan 0.000 0.457 122 D N 0.391 120.759 120.400 -0.054 0.000 2.178 122 D HA -0.134 4.506 4.640 0.000 0.000 0.201 122 D C 1.851 178.085 176.300 -0.111 0.000 0.980 122 D CA 1.202 55.167 54.000 -0.058 0.000 0.842 122 D CB -0.078 40.713 40.800 -0.016 0.000 0.948 122 D HN 0.388 nan 8.370 nan 0.000 0.472 123 K N 0.400 120.698 120.400 -0.169 0.000 2.446 123 K HA 0.104 4.425 4.320 0.000 0.000 0.203 123 K C -0.042 176.199 176.600 -0.598 0.000 1.027 123 K CA -0.066 56.007 56.287 -0.358 0.000 1.166 123 K CB 0.423 32.702 32.500 -0.368 0.000 0.869 123 K HN 0.054 nan 8.250 nan 0.000 0.504 124 Q N -0.919 118.674 119.800 -0.345 0.000 2.461 124 Q HA -0.220 4.120 4.340 0.000 0.000 0.273 124 Q C 0.059 175.885 176.000 -0.291 0.000 1.163 124 Q CA 0.381 56.017 55.803 -0.278 0.000 0.929 124 Q CB -1.503 27.096 28.738 -0.232 0.000 1.334 124 Q HN 0.317 nan 8.270 nan 0.000 0.499 125 F N -0.629 119.280 119.950 -0.068 0.000 2.558 125 F HA 0.076 4.603 4.527 0.000 0.000 0.298 125 F C 1.365 177.126 175.800 -0.065 0.000 1.119 125 F CA 0.846 58.804 58.000 -0.070 0.000 1.451 125 F CB 0.631 39.576 39.000 -0.090 0.000 1.091 125 F HN 0.168 nan 8.300 nan 0.000 0.563 126 V N -3.136 116.821 119.914 0.071 0.000 3.012 126 V HA 0.643 4.763 4.120 0.000 0.000 0.307 126 V C -0.205 175.871 176.094 -0.031 0.000 1.166 126 V CA -0.833 61.478 62.300 0.019 0.000 0.974 126 V CB 1.213 33.045 31.823 0.016 0.000 1.040 126 V HN 0.041 nan 8.190 nan 0.000 0.428 127 T N 1.089 115.617 114.554 -0.044 0.000 2.849 127 T HA 0.451 4.801 4.350 0.000 0.000 0.284 127 T C 0.884 175.519 174.700 -0.108 0.000 1.004 127 T CA 0.167 62.225 62.100 -0.070 0.000 1.021 127 T CB 1.405 70.237 68.868 -0.060 0.000 1.013 127 T HN 1.082 nan 8.240 nan 0.000 0.527 128 L N 1.407 122.537 121.223 -0.155 0.000 2.131 128 L HA 0.030 4.370 4.340 0.000 0.000 0.210 128 L C 2.568 179.206 176.870 -0.387 0.000 1.092 128 L CA 1.960 56.623 54.840 -0.295 0.000 0.759 128 L CB -1.452 40.417 42.059 -0.317 0.000 0.903 128 L HN 0.968 nan 8.230 nan 0.000 0.435 129 T N -0.528 113.904 114.554 -0.204 0.000 2.720 129 T HA -0.197 4.153 4.350 0.000 0.000 0.268 129 T C 1.681 176.351 174.700 -0.050 0.000 1.037 129 T CA 1.831 63.871 62.100 -0.100 0.000 1.144 129 T CB -0.205 68.639 68.868 -0.040 0.000 0.864 129 T HN 0.483 nan 8.240 nan 0.000 0.444 130 E N 0.443 120.612 120.200 -0.052 0.000 2.110 130 E HA -0.085 4.265 4.350 0.000 0.000 0.193 130 E C 2.146 178.742 176.600 -0.008 0.000 0.988 130 E CA 0.697 57.085 56.400 -0.019 0.000 0.804 130 E CB -0.229 29.460 29.700 -0.018 0.000 0.745 130 E HN 0.222 nan 8.360 nan 0.000 0.458 131 L N 0.741 121.939 121.223 -0.041 0.000 2.017 131 L HA -0.183 4.157 4.340 0.000 0.000 0.208 131 L C 1.958 178.881 176.870 0.088 0.000 1.073 131 L CA 1.998 56.836 54.840 -0.004 0.000 0.745 131 L CB -0.610 41.423 42.059 -0.044 0.000 0.894 131 L HN 0.170 nan 8.230 nan 0.000 0.432 132 H N -0.897 118.172 119.070 -0.002 0.000 2.319 132 H HA -0.129 4.427 4.556 0.000 0.000 0.299 132 H C 1.826 177.152 175.328 -0.003 0.000 1.092 132 H CA 1.115 57.161 56.048 -0.003 0.000 1.302 132 H CB 0.088 29.848 29.762 -0.003 0.000 1.373 132 H HN 0.414 nan 8.280 nan 0.000 0.497 133 N N 0.766 119.544 118.700 0.129 0.000 2.166 133 N HA -0.130 4.610 4.740 0.000 0.000 0.186 133 N C 1.872 177.410 175.510 0.047 0.000 1.019 133 N CA 0.896 53.986 53.050 0.067 0.000 0.856 133 N CB -0.153 38.360 38.487 0.043 0.000 0.993 133 N HN 0.207 nan 8.380 nan 0.000 0.426 134 K N 1.162 121.590 120.400 0.046 0.000 2.148 134 K HA 0.045 4.365 4.320 0.000 0.000 0.204 134 K C 1.637 178.257 176.600 0.033 0.000 1.050 134 K CA 0.686 56.993 56.287 0.033 0.000 0.942 134 K CB -0.233 32.284 32.500 0.029 0.000 0.724 134 K HN 0.020 nan 8.250 nan 0.000 0.446 135 I N 0.409 121.005 120.570 0.043 0.000 2.202 135 I HA -0.194 3.976 4.170 0.000 0.000 0.242 135 I C 2.145 178.268 176.117 0.011 0.000 1.091 135 I CA 0.888 62.203 61.300 0.025 0.000 1.368 135 I CB -1.033 36.983 38.000 0.028 0.000 1.058 135 I HN -0.045 nan 8.210 nan 0.000 0.410 136 V N 0.836 120.759 119.914 0.015 0.000 2.343 136 V HA -0.268 3.852 4.120 0.000 0.000 0.247 136 V C 2.584 178.683 176.094 0.008 0.000 1.051 136 V CA 1.845 64.148 62.300 0.005 0.000 1.036 136 V CB -0.689 31.140 31.823 0.009 0.000 0.654 136 V HN 0.454 nan 8.190 nan 0.000 0.451 137 E N -0.301 119.907 120.200 0.014 0.000 2.058 137 E HA -0.256 4.094 4.350 0.000 0.000 0.194 137 E C 2.317 178.925 176.600 0.014 0.000 0.997 137 E CA 1.605 58.014 56.400 0.014 0.000 0.801 137 E CB -0.075 29.636 29.700 0.017 0.000 0.746 137 E HN 0.370 nan 8.360 nan 0.000 0.450 138 M N 0.252 119.861 119.600 0.015 0.000 2.159 138 M HA -0.143 4.337 4.480 0.000 0.000 0.263 138 M C 2.197 178.503 176.300 0.010 0.000 1.063 138 M CA 1.464 56.774 55.300 0.018 0.000 1.110 138 M CB -0.976 31.634 32.600 0.017 0.000 1.374 138 M HN 0.091 nan 8.290 nan 0.000 0.411 139 R N 0.158 120.658 120.500 0.000 0.000 2.073 139 R HA -0.130 4.210 4.340 0.000 0.000 0.234 139 R C 2.125 178.425 176.300 -0.000 0.000 1.134 139 R CA 1.387 57.483 56.100 -0.006 0.000 0.952 139 R CB -0.291 30.001 30.300 -0.013 0.000 0.850 139 R HN 0.544 nan 8.270 nan 0.000 0.433 140 E N 0.218 120.419 120.200 0.003 0.000 2.106 140 E HA -0.195 4.155 4.350 0.000 0.000 0.192 140 E C 2.075 178.679 176.600 0.008 0.000 0.984 140 E CA 0.679 57.081 56.400 0.004 0.000 0.806 140 E CB -0.118 29.585 29.700 0.005 0.000 0.750 140 E HN 0.233 nan 8.360 nan 0.000 0.458 141 R N 0.934 121.441 120.500 0.012 0.000 2.105 141 R HA -0.150 4.190 4.340 0.000 0.000 0.239 141 R C 2.206 178.516 176.300 0.018 0.000 1.135 141 R CA 1.197 57.306 56.100 0.016 0.000 0.967 141 R CB -0.047 30.266 30.300 0.022 0.000 0.861 141 R HN 0.041 nan 8.270 nan 0.000 0.442 142 V N 0.465 120.389 119.914 0.017 0.000 2.323 142 V HA -0.130 3.990 4.120 0.000 0.000 0.244 142 V C 2.399 178.500 176.094 0.012 0.000 1.041 142 V CA 1.762 64.072 62.300 0.018 0.000 1.025 142 V CB -0.564 31.268 31.823 0.015 0.000 0.656 142 V HN 0.503 nan 8.190 nan 0.000 0.451 143 A N 0.817 123.641 122.820 0.007 0.000 1.972 143 A HA -0.188 4.133 4.320 0.000 0.000 0.219 143 A C 2.455 180.043 177.584 0.006 0.000 1.169 143 A CA 2.116 54.156 52.037 0.004 0.000 0.635 143 A CB -0.624 18.377 19.000 0.001 0.000 0.810 143 A HN 0.685 nan 8.150 nan 0.000 0.446 144 S N -2.031 113.673 115.700 0.007 0.000 2.489 144 S HA 0.336 4.806 4.470 0.000 0.000 0.228 144 S C 1.462 176.068 174.600 0.008 0.000 0.995 144 S CA 1.133 59.337 58.200 0.007 0.000 0.934 144 S CB -0.320 62.884 63.200 0.007 0.000 0.771 144 S HN 1.934 nan 8.310 nan 0.000 0.522 145 G N 0.955 109.761 108.800 0.011 0.000 2.131 145 G HA2 -0.249 3.711 3.960 0.000 0.000 0.223 145 G HA3 -0.249 3.711 3.960 0.000 0.000 0.223 145 G C 0.507 175.415 174.900 0.013 0.000 0.990 145 G CA 0.290 45.398 45.100 0.012 0.000 0.671 145 G HN 0.554 nan 8.290 nan 0.000 0.521 146 Q N -0.115 119.693 119.800 0.014 0.000 2.451 146 Q HA 0.400 4.740 4.340 0.000 0.000 0.206 146 Q C 1.558 177.569 176.000 0.019 0.000 0.947 146 Q CA 0.583 56.394 55.803 0.015 0.000 0.937 146 Q CB 0.326 29.072 28.738 0.014 0.000 1.025 146 Q HN 1.762 nan 8.270 nan 0.000 0.511 147 G N 1.303 110.118 108.800 0.025 0.000 2.781 147 G HA2 -0.202 3.758 3.960 0.000 0.000 0.683 147 G HA3 -0.202 3.758 3.960 0.000 0.000 0.683 147 G C -1.332 173.596 174.900 0.047 0.000 1.390 147 G CA -0.711 44.409 45.100 0.035 0.000 0.850 147 G HN 0.154 nan 8.290 nan 0.000 0.557 148 L N 1.979 123.245 121.223 0.073 0.000 2.454 148 L HA 0.659 4.999 4.340 0.000 0.000 0.258 148 L C 1.224 178.160 176.870 0.111 0.000 1.025 148 L CA 1.729 56.635 54.840 0.111 0.000 0.901 148 L CB 0.779 42.933 42.059 0.157 0.000 1.210 148 L HN 2.775 nan 8.230 nan 0.000 0.457 149 G N 3.391 112.212 108.800 0.035 0.000 2.627 149 G HA2 -0.378 3.582 3.960 0.000 0.000 0.312 149 G HA3 -0.378 3.582 3.960 0.000 0.000 0.312 149 G C 0.622 175.445 174.900 -0.127 0.000 1.299 149 G CA 0.702 45.765 45.100 -0.061 0.000 0.989 149 G HN 0.911 nan 8.290 nan 0.000 0.547 150 E N 0.037 120.050 120.200 -0.311 0.000 2.502 150 E HA 0.135 4.485 4.350 0.000 0.000 0.194 150 E C 1.617 178.075 176.600 -0.237 0.000 1.062 150 E CA 0.941 57.178 56.400 -0.271 0.000 0.867 150 E CB -0.052 29.470 29.700 -0.297 0.000 0.888 150 E HN 0.669 nan 8.360 nan 0.000 0.510 151 Y N 0.741 121.065 120.300 0.040 0.000 2.397 151 Y HA 0.265 4.815 4.550 0.000 0.000 0.292 151 Y C 0.733 176.652 175.900 0.032 0.000 1.115 151 Y CA 0.048 58.175 58.100 0.045 0.000 1.208 151 Y CB 0.437 38.927 38.460 0.051 0.000 1.046 151 Y HN 0.072 nan 8.280 nan 0.000 0.552 152 L N 1.804 123.122 121.223 0.158 0.000 2.516 152 L HA 0.525 4.865 4.340 0.000 0.000 0.267 152 L C -3.009 173.894 176.870 0.055 0.000 0.957 152 L CA -2.198 52.699 54.840 0.096 0.000 0.860 152 L CB 1.846 43.962 42.059 0.095 0.000 1.265 152 L HN -0.274 nan 8.230 nan 0.000 0.403 153 P HA 0.401 nan 4.420 nan 0.000 0.276 153 P C -2.739 174.573 177.300 0.021 0.000 1.244 153 P CA -1.619 61.493 63.100 0.021 0.000 0.801 153 P CB 0.020 31.729 31.700 0.015 0.000 1.006 154 P HA 0.083 nan 4.420 nan 0.000 0.266 154 P C 0.117 177.425 177.300 0.013 0.000 1.195 154 P CA 0.221 63.329 63.100 0.014 0.000 0.768 154 P CB 0.287 31.992 31.700 0.010 0.000 0.838 155 K N 2.176 122.584 120.400 0.013 0.000 2.436 155 K HA 0.350 4.670 4.320 0.000 0.000 0.275 155 K C 0.172 176.778 176.600 0.009 0.000 0.999 155 K CA -0.227 56.067 56.287 0.011 0.000 0.980 155 K CB 0.260 32.767 32.500 0.011 0.000 0.919 155 K HN 0.509 nan 8.250 nan 0.000 0.484 156 A N 3.307 126.132 122.820 0.008 0.000 3.322 156 A HA 0.434 4.754 4.320 0.000 0.000 0.201 156 A C -0.717 176.871 177.584 0.006 0.000 1.668 156 A CA -0.287 51.754 52.037 0.007 0.000 0.861 156 A CB 0.246 19.250 19.000 0.007 0.000 1.769 156 A HN 0.801 nan 8.150 nan 0.000 0.578 157 K N 0.000 120.403 120.400 0.005 0.000 2.780 157 K HA 0.000 4.320 4.320 0.000 0.000 0.191 157 K CA 0.000 56.290 56.287 0.004 0.000 0.838 157 K CB 0.000 32.502 32.500 0.004 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543